GENERAL INFO

Title: 000090519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -788.305868047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3198 -2.4113 -1.2426 2.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6407 -72.2422 -71.7033 -6.0926 -8.5334 -1.5957

JOB |

Energies

Energy Value Units
SCF Done: -788.305771780 Eh
Zero-point correction 0.246061 Eh
Thermal correction to Energy 0.259688 Eh
Thermal correction to Enthalpy 0.260633 Eh
Thermal correction to Gibbs Free Energy 0.203292 Eh
Sum of electronic and zero-point Energies -788.059711 Eh
Sum of electronic and thermal Energies -788.046083 Eh
Sum of electronic and thermal Enthalpies -788.045139 Eh
Sum of electronic and thermal Free Energies -788.102480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2989 2.1973 1.5950 2.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9030 -71.4696 -72.0112 4.3565 9.0792 -1.3634

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